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GENERAL INFORMATION
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1. Title of Dataset: 
Dopant segregation inside and outside dislocation cores in perovskite BaSnO3 and reconstruction of the local atomic and electronic structures

2. Author Information

  Contact Information
        Name: Hwanhui Yun
           Institution: University of Minnesota
           Address: 
           Email: yunxx133@umn.edu
	   ORCID: 0000-0001-8691-7060

Contact Information
           Name: Abhinav Prakash
           Institution: University of Minnesota
           Address: 
           Email:praka019@umn.edu
           ORCID: 0000-0002-8899-0568

Contact Information
           Name: Turan Birol
           Institution:University of Minnesota
           Address:
           Email: tbirol@umn.edu
           ORCID: 0000-0001-5174-3320

Contact Information
           Name: Bharat Jalan
           Institution: University of Minnesota
           Address:
           Email: bjalan@umn.edu
           ORCID: 0000-0002-7940-0490

Contact Information
           Name: Andre Mkhoyan
           Institution:
           Address:
           Email: mkhoyan@umn.edu
           ORCID: 0000-0003-3568-5452



3. Date of data collection (single date, range, approximate date): 2020-06 to 2020-11


4. Geographic location of data collection (where was data collected?): 


5. Information about funding sources that supported the collection of the data:




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SHARING/ACCESS INFORMATION
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1. Licenses/restrictions placed on the data: CC0 1.0 Universal


2. Links to publications that cite or use the data: 
(to be updated)


3. Links to other publicly accessible locations of the data:


4. Links/relationships to ancillary data sets:


5. Was data derived from another source?
           If yes, list source(s):


6. Recommended citation for the data:
 Yun, Hwanhui; Prakash, Abhinav; Birol, Turan; Jalan, Bharat; Mkhoyan, K. Andre. (2021). Dopant segregation inside and outside dislocation cores in perovskite BaSnO 3 and reconstruction of the local atomic and electronic structures. Retrieved from the Data Repository for the University of Minnesota, https://doi.org/10.13020/y84x-dg79. 

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DATA & FILE OVERVIEW
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1. File List
   A. Filename: Initial_APB_structure.zip       
      Short description: This directory includes initial (before optimization) crystal structure files of anti-phase boundary (APB) in BaSnO3. Files are in .vasp format. 
List of APB structures with different parameters.
- APB_08.vasp: basic APB structure constructed in 4(110)x2(1-10)x1(001) u.c.BSO supercell 
- APB_09.vasp: APB structure with two La dopants in 4(110)x2(1-10)x1(001) u.c.BSO supercell  
- APB_22.vasp: APB structure with one Ba vacancy in 4(110)x2(1-10)x3(001) u.c.BSO supercell  
- APB_23.vasp: APB structure with one Ba vacancy and two La dopants in 4(110)x2(1-10)x3(001) u.c.BSO supercell   
In .vasp files, the third to fifth lines provide the three lattice vectors defining the unit cell of the system, sixth and seventh lines show the species and number of atoms in the crystal. From the nineth lines, the atomic positions are provided in fractional coordinates. 

   B. Filename: Final_APB_structure.zip       
      Short description: This directory includes optimized crystal structure files of anti-phase boundary (APB) in BaSnO3. The list of structure files is same as File A.

   C. Filename: relax.in
      Short description: Structure optimization was carried out using the QuantumEspresso (QE) package (5.2.1). QE simulation is performed using pw.x executable in QE with the relax.in file.  

2. Relationship between files:        
The atomic structure of the APB in BaSnO3 is simulated by employing DFT-based codes. APB structures with different structural/chemical parameters (File A) were constructed and optimized using QE (file C), which resulted in the relaxed structure files (File B).


3. Additional related data collected that was not included in the current data package:




4. Are there multiple versions of the dataset? yes/no